### Abstract

We give formulation for the Gibbs-Duhem integration (GDI) method in the semigrand canonical (SGC) ensemble in which the total number of particles N is fixed with the chemical potential differences between species Δμ_{i} (≡μ_{i} - μ_{1}; i = 2, 3, ...) specified. For a binary system in the isobaric SGC ensemble, the equation to be integrated in the T-Δμ plane is d(Δμ^{eq})/dT = -Δh/TΔx, where Δμ^{eq} gives Δμ at equilibrium between phases I and II at temperature T, Δh represents enthalpy difference h^{II} - h^{I}, and Δx represents the composition differences x^{II} - x^{I}. Attempting application of SGC Monte Carlo simulation with the GDI technique to a pseudobinary semiconductor alloy, In_{x}Ga_{1 - x}N, is presented, the preliminary result of which reflects the asymmetric nature of an excess energy curve calculated on the basis of an empirical interatomic potential used in the present Monte Carlo simulation.

Original language | English |
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Pages (from-to) | S21-S29 |

Journal | Russian Journal of Physical Chemistry A |

Volume | 77 |

Issue number | SUPPL. 1 |

Publication status | Published - Jul 1 2003 |

Externally published | Yes |

### All Science Journal Classification (ASJC) codes

- Physical and Theoretical Chemistry

## Fingerprint Dive into the research topics of 'Semigrand canonical Monte Carlo simulation with the Gibbs-Duhem integration technique: Formulation for alloy phase diagrams and attempt on In<sub>x</sub>Ga<sub>1-x</sub>N/GaN'. Together they form a unique fingerprint.

## Cite this

_{x}Ga

_{1-x}N/GaN.

*Russian Journal of Physical Chemistry A*,

*77*(SUPPL. 1), S21-S29.